N-[(5-fluoro-1H-indol-2-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 543947
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C22H25FN2O2/c1-22(2,27)11-10-15-4-6-16(7-5-15)21(26)25(3)14-19-13-17-12-18(23)8-9-20(17)24-19/h4-9,12-13,24,27H,10-11,14H2,1-3H3
• InChIKey: HFQJJDYGNYDSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.220758
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.820208
• LogD (pH = 7.4): 3.8202083
• Log P: 3.8202083
• 摩尔折射率: 105.9517 cm^3
• 极化性: 41.03404 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.13
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6